8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C23H23N5O5 — CID 3743959

About 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3743959) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 3743959
• Molecular Formula: C23H23N5O5
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.17
• IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cccc(Cn2c(NCc3ccc4c(c3)OCO4)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C23H23N5O5/c1-26-20-19(21(29)27(2)23(26)30)28(12-15-5-4-6-16(9-15)31-3)22(25-20)24-11-14-7-8-17-18(10-14)33-13-32-17/h4-10H,11-13H2,1-3H3,(H,24,25)
• InChIKey: OQENYUYZGSPUAL-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 101.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3743959) is 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(Cn2c(NCc3ccc4c(c3)OCO4)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is OQENYUYZGSPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-26-20-19(21(29)27(2)23(26)30)28(12-15-5-4-6-16(9-15)31-3)22(25-20)24-11-14-7-8-17-18(10-14)33-13-32-17/h4-10H,11-13H2,1-3H3,(H,24,25).

What are the key properties of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 449.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3743959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).